title: Experimental and molecular modeling studies on the interaction of the Ru(II)-piroxicam with DNA and BSA.
abstract: A mononuclear Ru(II) complex containing two piroxicam (Pir(-)) ligands was synthesized and fully characterized. Interaction studies of the Pir(-) anion and the Ru(II) complex with DNA and BSA were carried out using spectroscopic techniques. The results suggested that the Pir(-) anion binds to DNA in a moderately strong fashion via intercalation between the base stacks of double-stranded DNA, while the Ru(II) complex is a groove binder and interacts with DNA with more affinity. Moreover, the results demonstrated that the microenvironment and the secondary structure of BSA were changed in the presence of Pir(‾) and Ru(II) complex. The free Pir(‾) ligand and the Ru(II) complex can lead to the photocleavage of DNA supercoiled pUC57. Finally, the binding of the Ru(II) complex to BSA and DNA was modeled by molecular docking and molecular dynamic simulation methods.
authors.affiliation: Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111, Iran.
authors.forename: Zahra
authors.initials: Z
authors.lastname: Jannesari
authors.forename: Hassan
authors.initials: H
authors.lastname: Hadadzadeh
authors.forename: Taghi
authors.initials: T
authors.lastname: Khayamian
authors.forename: Batool
authors.initials: B
authors.lastname: Maleki
authors.forename: Hadi Amiri
authors.initials: HA
authors.lastname: Rudbari
mesh_terms: D000818:Animals; D001665:Binding Sites / Q000187:drug effects; D002417:Cattle; D004247:DNA / Q000737:chemistry / Q000187:drug effects*; D008958:Models, Molecular; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D010894:Piroxicam / Q000737:chemistry*; D010957:Plasmids / Q000737:chemistry / Q000187:drug effects; D012428:Ruthenium / Q000737:chemistry*; D012710:Serum Albumin, Bovine / Q000737:chemistry / Q000187:drug effects*
chemical_list: D009942:Organometallic Compounds; D010894:Piroxicam; D012710:Serum Albumin, Bovine; D012428:Ruthenium; D004247:DNA
keywords: Bovine serum albumin; DNA binding; Fluorescence quenching; Molecular modeling; Photocleavage; Ru(II) complex